Computational Characterization of Zr-Oxide MOFs for Adsorption Applications
Rama Oktavian, Raymond G. Schireman, Lawson T. Glasby, Guanming Huang, Federica Zanca, David Fairen‐Jiménez, Michael T. Ruggiero, Peyman Z. Moghadam
Abstract
uptake is obtained for structures with the heat of adsorption values >25 kJ/mol and the largest cavity diameters of ca. 6-7 Å. Finally, we introduced augmented reality (AR) visualizations as a means to bring adsorption phenomena alive in porous adsorbents and to dynamically explore gas adsorption sites in MOFs.
Topics & Concepts
AdsorptionOxideMaterials scienceDensity functional theoryTopology (electrical circuits)MoleculeCharacterization (materials science)Metal-organic frameworkPhysical chemistryNanotechnologyComputational chemistryChemistryOrganic chemistryMetallurgyMathematicsCombinatoricsMetal-Organic Frameworks: Synthesis and ApplicationsCovalent Organic Framework ApplicationsZeolite Catalysis and Synthesis